1-[2-methyl-4-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 828105
• 分子式: C14H20N8OS
• 平均质量: 348.4266
• 单一同位素质量: 348.1480783
• SMILES: c1(n(nnn1)C)SCCNc1c2c(nc(n1)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCSc1nnnn1C)C
• InChI: InChI=1S/C14H20N8OS/c1-9-16-12-8-22(10(2)23)6-4-11(12)13(17-9)15-5-7-24-14-18-19-20-21(14)3/h4-8H2,1-3H3,(H,15,16,17)
• InChIKey: PTEHEJNAEPESFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-methyl-4-({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-2-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.18214698
• LogD (pH = 7.4): 0.39329627
• Log P: 0.39678296
• 摩尔折射率: 107.4563 cm^3
• 极化性: 34.389977 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.737198

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.26
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5